N-[6-chloro-2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]-4-methylquinazoline-8-carboxamide

C19H17ClF2N4O3S — CID 67042873

IUPACN-[6-chloro-2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]-4-methylquinazoline-8-carboxamide
SMILESCc1ncnc2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)CCCF)c3F)cccc12
InChIInChI=1S/C19H17ClF2N4O3S/c1-11-12-4-2-5-13(17(12)24-10-23-11)19(27)25-18-14(20)6-7-15(16(18)22)26-30(28,29)9-3-8-21/h2,4-7,10,26H,3,8-9H2,1H3,(H,25,27)
InChIKeyYTLDBALFFBBYFL-UHFFFAOYSA-N
MW454.89 g/mol
LogP4.08
Rot. Bonds7

About N-[6-chloro-2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]-4-methylquinazoline-8-carboxamide

N-[6-chloro-2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]-4-methylquinazoline-8-carboxamide (PubChem CID 67042873) has the molecular formula C19H17ClF2N4O3S and a molecular weight of 454.89 g/mol. Its IUPAC name is N-[6-chloro-2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]-4-methylquinazoline-8-carboxamide.

Molecular Properties

Compound NameN-[6-chloro-2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]-4-methylquinazoline-8-carboxamide
PubChem CID67042873
Molecular FormulaC19H17ClF2N4O3S
Molecular Weight454.89 g/mol
Exact Mass454.07
IUPAC NameN-[6-chloro-2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]-4-methylquinazoline-8-carboxamide
SMILESCc1ncnc2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)CCCF)c3F)cccc12
InChIInChI=1S/C19H17ClF2N4O3S/c1-11-12-4-2-5-13(17(12)24-10-23-11)19(27)25-18-14(20)6-7-15(16(18)22)26-30(28,29)9-3-8-21/h2,4-7,10,26H,3,8-9H2,1H3,(H,25,27)
InChIKeyYTLDBALFFBBYFL-UHFFFAOYSA-N
XLogP4.08
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]-4-methylquinazoline-8-carboxamide?
The IUPAC name of N-[6-chloro-2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]-4-methylquinazoline-8-carboxamide (CID 67042873) is N-[6-chloro-2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]-4-methylquinazoline-8-carboxamide.
What is the SMILES notation for N-[6-chloro-2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]-4-methylquinazoline-8-carboxamide?
The canonical SMILES for N-[6-chloro-2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]-4-methylquinazoline-8-carboxamide is Cc1ncnc2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)CCCF)c3F)cccc12.
What is the InChIKey of N-[6-chloro-2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]-4-methylquinazoline-8-carboxamide?
The InChIKey is YTLDBALFFBBYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF2N4O3S/c1-11-12-4-2-5-13(17(12)24-10-23-11)19(27)25-18-14(20)6-7-15(16(18)22)26-30(28,29)9-3-8-21/h2,4-7,10,26H,3,8-9H2,1H3,(H,25,27).
What are the key properties of N-[6-chloro-2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]-4-methylquinazoline-8-carboxamide?
N-[6-chloro-2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]-4-methylquinazoline-8-carboxamide has a molecular weight of 454.89 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-fluoro-3-(3-fluoropropylsulfonylamino)phenyl]-4-methylquinazoline-8-carboxamide is sourced from PubChem (CID 67042873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).